USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.25 F(o=-0.76,f=-0.25) USER MOD Single : A 14 SER OG : rot -76:sc= 0.00391 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N THR A 4 14.709 1.034 -0.324 1.00 0.00 N ATOM 42 CA THR A 4 13.861 -0.074 -0.842 1.00 0.00 C ATOM 43 C THR A 4 12.833 -0.462 0.225 1.00 0.00 C ATOM 44 O THR A 4 11.653 -0.571 -0.040 1.00 0.00 O ATOM 45 CB THR A 4 14.766 -1.270 -1.201 1.00 0.00 C ATOM 46 OG1 THR A 4 14.279 -1.890 -2.382 1.00 0.00 O ATOM 47 CG2 THR A 4 14.806 -2.301 -0.064 1.00 0.00 C ATOM 0 HA THR A 4 13.325 0.240 -1.738 1.00 0.00 H new ATOM 0 HB THR A 4 15.778 -0.898 -1.360 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.853 -2.650 -2.613 1.00 0.00 H new ATOM 0 HG21 THR A 4 15.452 -3.131 -0.348 1.00 0.00 H new ATOM 0 HG22 THR A 4 15.195 -1.831 0.839 1.00 0.00 H new ATOM 0 HG23 THR A 4 13.799 -2.673 0.125 1.00 0.00 H new ATOM 55 N ILE A 5 13.283 -0.673 1.428 1.00 0.00 N ATOM 56 CA ILE A 5 12.346 -1.057 2.522 1.00 0.00 C ATOM 57 C ILE A 5 11.410 0.112 2.840 1.00 0.00 C ATOM 58 O ILE A 5 10.212 -0.056 2.948 1.00 0.00 O ATOM 59 CB ILE A 5 13.149 -1.426 3.770 1.00 0.00 C ATOM 60 CG1 ILE A 5 13.966 -2.688 3.488 1.00 0.00 C ATOM 61 CG2 ILE A 5 12.194 -1.686 4.937 1.00 0.00 C ATOM 62 CD1 ILE A 5 13.042 -3.788 2.961 1.00 0.00 C ATOM 0 H ILE A 5 14.262 -0.596 1.704 1.00 0.00 H new ATOM 0 HA ILE A 5 11.751 -1.913 2.204 1.00 0.00 H new ATOM 0 HB ILE A 5 13.818 -0.606 4.029 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.746 -2.473 2.758 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.464 -3.022 4.398 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.768 -1.949 5.825 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.609 -0.788 5.136 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.523 -2.507 4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.624 -4.687 2.760 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.278 -4.009 3.706 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.564 -3.452 2.041 1.00 0.00 H new ATOM 74 N LYS A 6 11.943 1.294 2.987 1.00 0.00 N ATOM 75 CA LYS A 6 11.078 2.468 3.298 1.00 0.00 C ATOM 76 C LYS A 6 9.852 2.437 2.392 1.00 0.00 C ATOM 77 O LYS A 6 8.765 2.809 2.786 1.00 0.00 O ATOM 78 CB LYS A 6 11.859 3.761 3.056 1.00 0.00 C ATOM 79 CG LYS A 6 10.916 4.959 3.180 1.00 0.00 C ATOM 80 CD LYS A 6 10.551 5.171 4.651 1.00 0.00 C ATOM 81 CE LYS A 6 9.235 5.947 4.745 1.00 0.00 C ATOM 82 NZ LYS A 6 8.868 5.907 6.189 1.00 0.00 N ATOM 0 H LYS A 6 12.939 1.498 2.905 1.00 0.00 H new ATOM 0 HA LYS A 6 10.767 2.427 4.342 1.00 0.00 H new ATOM 0 HB2 LYS A 6 12.671 3.848 3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.313 3.744 2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.393 5.854 2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.015 4.788 2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.455 4.209 5.155 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.345 5.719 5.158 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.355 6.973 4.396 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.462 5.489 4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.975 6.419 6.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.754 4.918 6.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.620 6.356 6.751 1.00 0.00 H new ATOM 96 N GLU A 7 10.017 1.988 1.183 1.00 0.00 N ATOM 97 CA GLU A 7 8.857 1.924 0.256 1.00 0.00 C ATOM 98 C GLU A 7 7.871 0.881 0.773 1.00 0.00 C ATOM 99 O GLU A 7 6.687 1.125 0.864 1.00 0.00 O ATOM 100 CB GLU A 7 9.336 1.527 -1.140 1.00 0.00 C ATOM 101 CG GLU A 7 10.532 2.395 -1.536 1.00 0.00 C ATOM 102 CD GLU A 7 10.308 2.965 -2.938 1.00 0.00 C ATOM 103 OE1 GLU A 7 9.374 3.732 -3.102 1.00 0.00 O ATOM 104 OE2 GLU A 7 11.076 2.625 -3.823 1.00 0.00 O ATOM 0 H GLU A 7 10.903 1.663 0.796 1.00 0.00 H new ATOM 0 HA GLU A 7 8.372 2.899 0.203 1.00 0.00 H new ATOM 0 HB2 GLU A 7 9.617 0.474 -1.154 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.529 1.651 -1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.660 3.206 -0.819 1.00 0.00 H new ATOM 0 HG3 GLU A 7 11.447 1.803 -1.515 1.00 0.00 H new ATOM 111 N ASN A 8 8.352 -0.278 1.127 1.00 0.00 N ATOM 112 CA ASN A 8 7.441 -1.333 1.650 1.00 0.00 C ATOM 113 C ASN A 8 6.660 -0.778 2.844 1.00 0.00 C ATOM 114 O ASN A 8 5.643 -1.316 3.238 1.00 0.00 O ATOM 115 CB ASN A 8 8.265 -2.544 2.079 1.00 0.00 C ATOM 116 CG ASN A 8 7.434 -3.450 2.992 1.00 0.00 C ATOM 117 OD1 ASN A 8 6.252 -3.842 2.603 1.00 0.00 O flip ATOM 118 ND2 ASN A 8 7.868 -3.807 4.070 1.00 0.00 N flip ATOM 0 H ASN A 8 9.337 -0.540 1.077 1.00 0.00 H new ATOM 0 HA ASN A 8 6.739 -1.637 0.873 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.591 -3.101 1.201 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.164 -2.216 2.600 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.792 -3.501 4.375 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.308 -4.413 4.670 1.00 0.00 H new ATOM 125 N ILE A 9 7.124 0.300 3.417 1.00 0.00 N ATOM 126 CA ILE A 9 6.407 0.895 4.581 1.00 0.00 C ATOM 127 C ILE A 9 5.374 1.901 4.075 1.00 0.00 C ATOM 128 O ILE A 9 4.490 2.318 4.797 1.00 0.00 O ATOM 129 CB ILE A 9 7.405 1.609 5.487 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.701 0.801 5.549 1.00 0.00 C ATOM 131 CG2 ILE A 9 6.817 1.737 6.893 1.00 0.00 C ATOM 132 CD1 ILE A 9 8.433 -0.548 6.219 1.00 0.00 C ATOM 0 H ILE A 9 7.969 0.794 3.129 1.00 0.00 H new ATOM 0 HA ILE A 9 5.908 0.105 5.143 1.00 0.00 H new ATOM 0 HB ILE A 9 7.613 2.602 5.089 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.094 0.648 4.544 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.458 1.352 6.107 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.530 2.247 7.541 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.891 2.311 6.849 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.610 0.744 7.293 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.358 -1.123 6.262 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.060 -0.384 7.230 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.690 -1.099 5.643 1.00 0.00 H new ATOM 144 N ILE A 10 5.474 2.286 2.834 1.00 0.00 N ATOM 145 CA ILE A 10 4.496 3.256 2.268 1.00 0.00 C ATOM 146 C ILE A 10 3.707 2.533 1.190 1.00 0.00 C ATOM 147 O ILE A 10 2.513 2.698 1.034 1.00 0.00 O ATOM 148 CB ILE A 10 5.264 4.449 1.670 1.00 0.00 C ATOM 149 CG1 ILE A 10 4.453 5.728 1.883 1.00 0.00 C ATOM 150 CG2 ILE A 10 5.513 4.251 0.169 1.00 0.00 C ATOM 151 CD1 ILE A 10 3.043 5.534 1.323 1.00 0.00 C ATOM 0 H ILE A 10 6.194 1.969 2.185 1.00 0.00 H new ATOM 0 HA ILE A 10 3.818 3.632 3.034 1.00 0.00 H new ATOM 0 HB ILE A 10 6.229 4.524 2.172 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.405 5.969 2.945 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.941 6.568 1.388 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.057 5.109 -0.226 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.101 3.346 0.014 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.558 4.157 -0.349 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.463 6.445 1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.102 5.314 0.257 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.558 4.705 1.838 1.00 0.00 H new ATOM 163 N PHE A 11 4.395 1.718 0.458 1.00 0.00 N ATOM 164 CA PHE A 11 3.766 0.938 -0.617 1.00 0.00 C ATOM 165 C PHE A 11 2.560 0.186 -0.054 1.00 0.00 C ATOM 166 O PHE A 11 1.564 -0.005 -0.724 1.00 0.00 O ATOM 167 CB PHE A 11 4.812 -0.041 -1.125 1.00 0.00 C ATOM 168 CG PHE A 11 4.747 -0.114 -2.620 1.00 0.00 C ATOM 169 CD1 PHE A 11 5.012 1.028 -3.380 1.00 0.00 C ATOM 170 CD2 PHE A 11 4.424 -1.318 -3.242 1.00 0.00 C ATOM 171 CE1 PHE A 11 4.952 0.964 -4.776 1.00 0.00 C ATOM 172 CE2 PHE A 11 4.364 -1.387 -4.638 1.00 0.00 C ATOM 173 CZ PHE A 11 4.628 -0.245 -5.407 1.00 0.00 C ATOM 0 H PHE A 11 5.397 1.558 0.567 1.00 0.00 H new ATOM 0 HA PHE A 11 3.419 1.579 -1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.806 0.276 -0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.641 -1.028 -0.695 1.00 0.00 H new ATOM 0 HD1 PHE A 11 5.263 1.958 -2.891 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.220 -2.196 -2.648 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.155 1.845 -5.367 1.00 0.00 H new ATOM 0 HE2 PHE A 11 4.115 -2.319 -5.123 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.582 -0.297 -6.485 1.00 0.00 H new ATOM 183 N GLY A 12 2.638 -0.229 1.181 1.00 0.00 N ATOM 184 CA GLY A 12 1.491 -0.952 1.797 1.00 0.00 C ATOM 185 C GLY A 12 0.388 0.060 2.098 1.00 0.00 C ATOM 186 O GLY A 12 -0.781 -0.191 1.880 1.00 0.00 O ATOM 0 H GLY A 12 3.446 -0.098 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.123 -1.724 1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.806 -1.453 2.712 1.00 0.00 H new ATOM 190 N VAL A 13 0.759 1.212 2.584 1.00 0.00 N ATOM 191 CA VAL A 13 -0.255 2.257 2.886 1.00 0.00 C ATOM 192 C VAL A 13 -1.011 2.593 1.599 1.00 0.00 C ATOM 193 O VAL A 13 -2.090 3.150 1.625 1.00 0.00 O ATOM 194 CB VAL A 13 0.454 3.509 3.408 1.00 0.00 C ATOM 195 CG1 VAL A 13 -0.549 4.654 3.540 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.070 3.211 4.777 1.00 0.00 C ATOM 0 H VAL A 13 1.724 1.474 2.785 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.954 1.897 3.641 1.00 0.00 H new ATOM 0 HB VAL A 13 1.238 3.797 2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.040 5.543 3.912 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.987 4.868 2.565 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.337 4.369 4.237 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.575 4.102 5.150 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.284 2.921 5.474 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.790 2.398 4.683 1.00 0.00 H new ATOM 206 N SER A 14 -0.447 2.251 0.472 1.00 0.00 N ATOM 207 CA SER A 14 -1.121 2.538 -0.824 1.00 0.00 C ATOM 208 C SER A 14 -1.844 1.278 -1.306 1.00 0.00 C ATOM 209 O SER A 14 -3.020 1.303 -1.612 1.00 0.00 O ATOM 210 CB SER A 14 -0.073 2.955 -1.858 1.00 0.00 C ATOM 211 OG SER A 14 -0.670 3.830 -2.806 1.00 0.00 O ATOM 0 H SER A 14 0.456 1.783 0.394 1.00 0.00 H new ATOM 0 HA SER A 14 -1.843 3.344 -0.694 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.764 3.450 -1.365 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.329 2.075 -2.361 1.00 0.00 H new ATOM 0 HG SER A 14 -1.218 3.311 -3.431 1.00 0.00 H new ATOM 217 N TYR A 15 -1.151 0.174 -1.368 1.00 0.00 N ATOM 218 CA TYR A 15 -1.797 -1.090 -1.821 1.00 0.00 C ATOM 219 C TYR A 15 -2.943 -1.430 -0.874 1.00 0.00 C ATOM 220 O TYR A 15 -4.063 -1.647 -1.293 1.00 0.00 O ATOM 221 CB TYR A 15 -0.771 -2.218 -1.802 1.00 0.00 C ATOM 222 CG TYR A 15 -0.995 -3.135 -2.980 1.00 0.00 C ATOM 223 CD1 TYR A 15 -1.259 -2.599 -4.247 1.00 0.00 C ATOM 224 CD2 TYR A 15 -0.938 -4.523 -2.806 1.00 0.00 C ATOM 225 CE1 TYR A 15 -1.466 -3.451 -5.338 1.00 0.00 C ATOM 226 CE2 TYR A 15 -1.144 -5.375 -3.898 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.408 -4.840 -5.164 1.00 0.00 C ATOM 228 OH TYR A 15 -1.612 -5.679 -6.240 1.00 0.00 O ATOM 0 H TYR A 15 -0.164 0.093 -1.124 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.180 -0.966 -2.834 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.237 -1.805 -1.838 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.852 -2.780 -0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.303 -1.528 -4.382 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.735 -4.937 -1.829 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.671 -3.037 -6.315 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.099 -6.446 -3.763 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.536 -6.611 -5.947 1.00 0.00 H new ATOM 238 N ASP A 16 -2.680 -1.467 0.403 1.00 0.00 N ATOM 239 CA ASP A 16 -3.768 -1.779 1.365 1.00 0.00 C ATOM 240 C ASP A 16 -4.962 -0.886 1.037 1.00 0.00 C ATOM 241 O ASP A 16 -6.097 -1.211 1.321 1.00 0.00 O ATOM 242 CB ASP A 16 -3.292 -1.497 2.792 1.00 0.00 C ATOM 243 CG ASP A 16 -1.958 -2.205 3.035 1.00 0.00 C ATOM 244 OD1 ASP A 16 -1.426 -2.765 2.091 1.00 0.00 O ATOM 245 OD2 ASP A 16 -1.491 -2.174 4.162 1.00 0.00 O ATOM 0 H ASP A 16 -1.764 -1.296 0.818 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.048 -2.830 1.290 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.179 -0.424 2.943 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.036 -1.843 3.510 1.00 0.00 H new ATOM 250 N GLU A 17 -4.704 0.239 0.426 1.00 0.00 N ATOM 251 CA GLU A 17 -5.806 1.165 0.056 1.00 0.00 C ATOM 252 C GLU A 17 -6.341 0.774 -1.322 1.00 0.00 C ATOM 253 O GLU A 17 -7.464 1.079 -1.673 1.00 0.00 O ATOM 254 CB GLU A 17 -5.272 2.599 0.010 1.00 0.00 C ATOM 255 CG GLU A 17 -6.443 3.582 -0.046 1.00 0.00 C ATOM 256 CD GLU A 17 -6.834 3.993 1.374 1.00 0.00 C ATOM 257 OE1 GLU A 17 -5.994 3.889 2.253 1.00 0.00 O ATOM 258 OE2 GLU A 17 -7.968 4.404 1.560 1.00 0.00 O ATOM 0 H GLU A 17 -3.770 0.556 0.167 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.606 1.102 0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.659 2.798 0.889 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.631 2.731 -0.862 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.165 4.462 -0.627 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.293 3.122 -0.550 1.00 0.00 H new ATOM 265 N TYR A 18 -5.545 0.098 -2.109 1.00 0.00 N ATOM 266 CA TYR A 18 -6.011 -0.312 -3.462 1.00 0.00 C ATOM 267 C TYR A 18 -6.697 -1.676 -3.374 1.00 0.00 C ATOM 268 O TYR A 18 -7.566 -1.997 -4.161 1.00 0.00 O ATOM 269 CB TYR A 18 -4.812 -0.405 -4.408 1.00 0.00 C ATOM 270 CG TYR A 18 -4.510 0.963 -4.970 1.00 0.00 C ATOM 271 CD1 TYR A 18 -5.543 1.740 -5.509 1.00 0.00 C ATOM 272 CD2 TYR A 18 -3.200 1.457 -4.949 1.00 0.00 C ATOM 273 CE1 TYR A 18 -5.265 3.010 -6.027 1.00 0.00 C ATOM 274 CE2 TYR A 18 -2.923 2.727 -5.468 1.00 0.00 C ATOM 275 CZ TYR A 18 -3.956 3.503 -6.007 1.00 0.00 C ATOM 276 OH TYR A 18 -3.684 4.756 -6.517 1.00 0.00 O ATOM 0 H TYR A 18 -4.595 -0.186 -1.872 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.717 0.426 -3.842 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.943 -0.791 -3.875 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.026 -1.104 -5.217 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.554 1.359 -5.525 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.404 0.858 -4.532 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.061 3.610 -6.442 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.913 3.108 -5.453 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.727 4.946 -6.425 1.00 0.00 H new ATOM 286 N ARG A 19 -6.316 -2.481 -2.421 1.00 0.00 N ATOM 287 CA ARG A 19 -6.948 -3.823 -2.283 1.00 0.00 C ATOM 288 C ARG A 19 -8.077 -3.754 -1.252 1.00 0.00 C ATOM 289 O ARG A 19 -8.786 -4.714 -1.031 1.00 0.00 O ATOM 290 CB ARG A 19 -5.901 -4.838 -1.821 1.00 0.00 C ATOM 291 CG ARG A 19 -4.883 -5.068 -2.940 1.00 0.00 C ATOM 292 CD ARG A 19 -4.103 -6.355 -2.667 1.00 0.00 C ATOM 293 NE ARG A 19 -4.911 -7.528 -3.104 1.00 0.00 N ATOM 294 CZ ARG A 19 -4.336 -8.685 -3.287 1.00 0.00 C ATOM 295 NH1 ARG A 19 -3.828 -8.984 -4.451 1.00 0.00 N ATOM 296 NH2 ARG A 19 -4.272 -9.544 -2.307 1.00 0.00 N ATOM 0 H ARG A 19 -5.595 -2.268 -1.732 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.353 -4.131 -3.247 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.397 -4.474 -0.926 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.384 -5.779 -1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.393 -5.137 -3.901 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.198 -4.222 -3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.152 -6.336 -3.199 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.872 -6.434 -1.605 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.914 -7.427 -3.260 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.880 -8.313 -5.218 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.378 -9.888 -4.594 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.671 -9.311 -1.398 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.823 -10.448 -2.450 1.00 0.00 H new ATOM 310 N TYR A 20 -8.249 -2.625 -0.619 1.00 0.00 N ATOM 311 CA TYR A 20 -9.332 -2.502 0.396 1.00 0.00 C ATOM 312 C TYR A 20 -10.617 -2.024 -0.282 1.00 0.00 C ATOM 313 O TYR A 20 -11.699 -2.484 0.022 1.00 0.00 O ATOM 314 CB TYR A 20 -8.917 -1.491 1.467 1.00 0.00 C ATOM 315 CG TYR A 20 -10.053 -1.298 2.443 1.00 0.00 C ATOM 316 CD1 TYR A 20 -11.065 -0.371 2.163 1.00 0.00 C ATOM 317 CD2 TYR A 20 -10.096 -2.044 3.627 1.00 0.00 C ATOM 318 CE1 TYR A 20 -12.119 -0.191 3.067 1.00 0.00 C ATOM 319 CE2 TYR A 20 -11.151 -1.864 4.531 1.00 0.00 C ATOM 320 CZ TYR A 20 -12.162 -0.937 4.250 1.00 0.00 C ATOM 321 OH TYR A 20 -13.201 -0.759 5.141 1.00 0.00 O ATOM 0 H TYR A 20 -7.688 -1.785 -0.761 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.505 -3.473 0.859 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -8.029 -1.844 1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -8.656 -0.540 1.003 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.032 0.205 1.250 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.316 -2.758 3.843 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.899 0.524 2.851 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.184 -2.440 5.444 1.00 0.00 H new ATOM 0 HH TYR A 20 -13.079 -1.355 5.909 1.00 0.00 H new ATOM 331 N ARG A 21 -10.509 -1.102 -1.199 1.00 0.00 N ATOM 332 CA ARG A 21 -11.728 -0.597 -1.892 1.00 0.00 C ATOM 333 C ARG A 21 -12.261 -1.670 -2.840 1.00 0.00 C ATOM 334 O ARG A 21 -13.434 -1.714 -3.150 1.00 0.00 O ATOM 335 CB ARG A 21 -11.378 0.657 -2.692 1.00 0.00 C ATOM 336 CG ARG A 21 -12.098 1.856 -2.081 1.00 0.00 C ATOM 337 CD ARG A 21 -11.877 3.092 -2.955 1.00 0.00 C ATOM 338 NE ARG A 21 -13.186 3.760 -3.206 1.00 0.00 N ATOM 339 CZ ARG A 21 -13.391 4.975 -2.777 1.00 0.00 C ATOM 340 NH1 ARG A 21 -12.403 5.826 -2.728 1.00 0.00 N ATOM 341 NH2 ARG A 21 -14.585 5.339 -2.396 1.00 0.00 N ATOM 0 H ARG A 21 -9.631 -0.677 -1.498 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.490 -0.356 -1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.300 0.821 -2.682 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.672 0.533 -3.734 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.164 1.646 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.726 2.040 -1.073 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.192 3.782 -2.462 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.415 2.805 -3.900 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.921 3.267 -3.713 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.470 5.542 -3.025 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.564 6.776 -2.393 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.357 4.674 -2.434 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.746 6.289 -2.061 1.00 0.00 H new ATOM 355 N SER A 22 -11.404 -2.530 -3.307 1.00 0.00 N ATOM 356 CA SER A 22 -11.855 -3.600 -4.243 1.00 0.00 C ATOM 357 C SER A 22 -12.713 -4.623 -3.492 1.00 0.00 C ATOM 358 O SER A 22 -13.857 -4.856 -3.832 1.00 0.00 O ATOM 359 CB SER A 22 -10.634 -4.303 -4.839 1.00 0.00 C ATOM 360 OG SER A 22 -10.975 -5.645 -5.161 1.00 0.00 O ATOM 0 H SER A 22 -10.409 -2.541 -3.083 1.00 0.00 H new ATOM 0 HA SER A 22 -12.447 -3.151 -5.041 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.297 -3.777 -5.732 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.808 -4.286 -4.129 1.00 0.00 H new ATOM 0 HG SER A 22 -10.195 -6.098 -5.545 1.00 0.00 H new ATOM 366 N VAL A 23 -12.169 -5.241 -2.481 1.00 0.00 N ATOM 367 CA VAL A 23 -12.949 -6.257 -1.715 1.00 0.00 C ATOM 368 C VAL A 23 -14.218 -5.623 -1.141 1.00 0.00 C ATOM 369 O VAL A 23 -15.252 -6.256 -1.050 1.00 0.00 O ATOM 370 CB VAL A 23 -12.091 -6.798 -0.571 1.00 0.00 C ATOM 371 CG1 VAL A 23 -12.911 -7.787 0.261 1.00 0.00 C ATOM 372 CG2 VAL A 23 -10.867 -7.511 -1.148 1.00 0.00 C ATOM 0 H VAL A 23 -11.216 -5.087 -2.150 1.00 0.00 H new ATOM 0 HA VAL A 23 -13.228 -7.070 -2.385 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.768 -5.972 0.063 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.298 -8.172 1.076 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -13.785 -7.281 0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -13.235 -8.614 -0.371 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.254 -7.898 -0.334 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.192 -8.337 -1.781 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.282 -6.808 -1.741 1.00 0.00 H new